Information card for entry 1568867

Structure parameters

• Formula: C28 H19 B N2 O2
• Calculated formula: C28 H19 B N2 O2
• SMILES: [B]123[n]4c(=C(c5ccc(C)cc5)c5ccc(c6c(cccc6)O3)n15)ccc4c1c(cccc1)O2
• Title of publication: Origin of intersystem crossing in highly distorted organic molecules: a case study with red light-absorbing <i>N</i>,<i>N</i>,<i>O</i>,<i>O</i>-boron-chelated Bodipys.
• Authors of publication: Zhang, Xue; Sukhanov, Andrey A.; Liu, Xi; Taddei, Maria; Zhao, Jianzhang; Harriman, Anthony; Voronkova, Violeta K.; Wan, Yan; Dick, Bernhard; Di Donato, Mariangela
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5014 - 5027
• a: 7.9377 ± 0.001 Å
• b: 9.5122 ± 0.0012 Å
• c: 14.8507 ± 0.0019 Å
• α: 97.129 ± 0.003°
• β: 98.579 ± 0.003°
• γ: 105.788 ± 0.003°
• Cell volume: 1050.8 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1459
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No